Information card for entry 7706996

Structure parameters

• Formula: C40 H38 N2 O4 Zr
• Calculated formula: C40 H38 N2 O4 Zr
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Zr]152346789([O]=C(N(c2ccccc2)c2ccccc2)O5)[O]=C(N(c2ccccc2)c2ccccc2)O1)C)C)C)C)C)C
• Title of publication: CO₂ activation by permethylpentalene amido zirconium complexes.
• Authors of publication: Hamilton, Elizabeth A.; Kilpatrick, Alexander F. R.; Turner, Zoë R; Fraser, Duncan A. X.; Buffet, Jean-Charles; O'Hare, Dermot
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4494 - 4498
• a: 9.024 ± 0.00019 Å
• b: 21.6398 ± 0.0005 Å
• c: 18.9459 ± 0.0005 Å
• α: 90°
• β: 96.045 ± 0.002°
• γ: 90°
• Cell volume: 3679.14 ± 0.15 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No